Journal
NANOSCALE
Volume 11, Issue 39, Pages 18116-18123Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9nr04176a
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Funding
- National Natural Science Foundation of China [NSFC-11504239]
- Natural Science Foundation of Guangdong Province [2016A030310045]
- Clean Energy Institute of Shenzhen
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Inspired by the experimental growth of two-dimensional (2D) tellurene (Yixin et al., Nat. Electron, 2018, 1, 228-236) and the recent study of unusually low thermal conductivity of atomically thin 2D tellurium (Jie Ren et al., Nanoscale, 2018, 10, 12997), we carried out systematic calculations for monolayer beta-tellurene, focusing on its electrical transport and electronic and thermoelectric properties by means of density functional theory (DFT) combined with deformation potential theory and Boltzmann transport theory. We have found that monolayer beta-tellurene exhibits a band gap of 1.5 eV. The carrier transport is highly direction-temperature-dependent, with a high room-temperature transport mobility of 1343 cm(2) V-1 s(-1) and a relaxation time of 283 fs in the armchair direction for hole transport at room-temperature. It is coincidently favourable in the armchair direction for both the Seebeck coefficient and the electrical conductivity, making the p-type monolayer beta-tellurene a highly promising thermoelectric candidate. With a low intrinsic lattice thermal conductivity, the maximum figure of merit (ZT) is 2.9 and 0.84 along the armchair and zigzag directions for p-type doping at 700 K, respectively. The predicted properties demonstrate that monolayer beta-tellurene can be a prospective material towards thermoelectric applications.
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